2-chloro-N-[5-[[(1S)-1-(3,4-dimethylphenyl)propyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide

C20H21ClN4O3S2 — CID 100528143

IUPAC2-chloro-N-[5-[[(1S)-1-(3,4-dimethylphenyl)propyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCC[C@H](NS(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1)c1ccc(C)c(C)c1
InChIInChI=1S/C20H21ClN4O3S2/c1-4-17(14-10-9-12(2)13(3)11-14)25-30(27,28)20-24-23-19(29-20)22-18(26)15-7-5-6-8-16(15)21/h5-11,17,25H,4H2,1-3H3,(H,22,23,26)/t17-/m0/s1
InChIKeyTZRZJVUUQZFNOL-KRWDZBQOSA-N
MW465.00 g/mol
LogP4.49
Rot. Bonds7

About 2-chloro-N-[5-[[(1S)-1-(3,4-dimethylphenyl)propyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide

2-chloro-N-[5-[[(1S)-1-(3,4-dimethylphenyl)propyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 100528143) has the molecular formula C20H21ClN4O3S2 and a molecular weight of 465.00 g/mol. Its IUPAC name is 2-chloro-N-[5-[[(1S)-1-(3,4-dimethylphenyl)propyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[5-[[(1S)-1-(3,4-dimethylphenyl)propyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID100528143
Molecular FormulaC20H21ClN4O3S2
Molecular Weight465.00 g/mol
Exact Mass464.07
IUPAC Name2-chloro-N-[5-[[(1S)-1-(3,4-dimethylphenyl)propyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCC[C@H](NS(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1)c1ccc(C)c(C)c1
InChIInChI=1S/C20H21ClN4O3S2/c1-4-17(14-10-9-12(2)13(3)11-14)25-30(27,28)20-24-23-19(29-20)22-18(26)15-7-5-6-8-16(15)21/h5-11,17,25H,4H2,1-3H3,(H,22,23,26)/t17-/m0/s1
InChIKeyTZRZJVUUQZFNOL-KRWDZBQOSA-N
XLogP4.49
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.00
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

N-[5-(butan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]-2-chlorobenzamide
CID 133201796
N-[5-[[(1S)-1-(3,4-dimethylphenyl)ethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
CID 100669516
2-chloro-N-[5-[1-(4-methylphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133202722
2-chloro-N-[5-(pentan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 133178488
2-chloro-N-[5-[[(1S)-1-phenylethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100766365
2-chloro-N-[5-[[(3-methylphenyl)-phenylmethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133160026
4-chloro-N-[5-[[(1R)-1-phenylpropyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100648432
2-chloro-N-[5-[1-(2,4-dimethylphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133187457
2-chloro-N-[5-(1-phenoxypropan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 133235172
2-chloro-N-[5-[1-(2-methylphenoxy)propan-2-ylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133261981
4-chloro-N-[5-[1-(2-methylphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133210239
2-methyl-N-[5-[[(1S)-3-methyl-1-phenylbutyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100536199

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[5-[[(1S)-1-(3,4-dimethylphenyl)propyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[5-[[(1S)-1-(3,4-dimethylphenyl)propyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 100528143) is 2-chloro-N-[5-[[(1S)-1-(3,4-dimethylphenyl)propyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[5-[[(1S)-1-(3,4-dimethylphenyl)propyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[5-[[(1S)-1-(3,4-dimethylphenyl)propyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is CC[C@H](NS(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1)c1ccc(C)c(C)c1.
What is the InChIKey of 2-chloro-N-[5-[[(1S)-1-(3,4-dimethylphenyl)propyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is TZRZJVUUQZFNOL-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H21ClN4O3S2/c1-4-17(14-10-9-12(2)13(3)11-14)25-30(27,28)20-24-23-19(29-20)22-18(26)15-7-5-6-8-16(15)21/h5-11,17,25H,4H2,1-3H3,(H,22,23,26)/t17-/m0/s1.
What are the key properties of 2-chloro-N-[5-[[(1S)-1-(3,4-dimethylphenyl)propyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
2-chloro-N-[5-[[(1S)-1-(3,4-dimethylphenyl)propyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 465.00 g/mol, XLogP of 4.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[5-[[(1S)-1-(3,4-dimethylphenyl)propyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 100528143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).